(1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

C19H22ClNO2S — CID 72699903

IUPAC(1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)Cl)cc3CN1CC2
InChIInChI=1S/C19H22ClNO2S/c1-11(20)5-14-6-13-10-21-4-3-12-7-18(23-2)17(22)8-15(12)16(21)9-19(13)24-14/h6-8,11,16,22H,3-5,9-10H2,1-2H3/t11?,16-/m0/s1
InChIKeyXIZKQKJWNKJOOA-NBFOKTCDSA-N
MW363.91 g/mol
LogP4.29
Rot. Bonds3

About (1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

(1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (PubChem CID 72699903) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is (1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.

Molecular Properties

Compound Name(1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
PubChem CID72699903
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name(1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)Cl)cc3CN1CC2
InChIInChI=1S/C19H22ClNO2S/c1-11(20)5-14-6-13-10-21-4-3-12-7-18(23-2)17(22)8-15(12)16(21)9-19(13)24-14/h6-8,11,16,22H,3-5,9-10H2,1-2H3/t11?,16-/m0/s1
InChIKeyXIZKQKJWNKJOOA-NBFOKTCDSA-N
XLogP4.29
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The IUPAC name of (1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (CID 72699903) is (1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.
What is the SMILES notation for (1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The canonical SMILES for (1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is COc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)Cl)cc3CN1CC2.
What is the InChIKey of (1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The InChIKey is XIZKQKJWNKJOOA-NBFOKTCDSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c1-11(20)5-14-6-13-10-21-4-3-12-7-18(23-2)17(22)8-15(12)16(21)9-19(13)24-14/h6-8,11,16,22H,3-5,9-10H2,1-2H3/t11?,16-/m0/s1.
What are the key properties of (1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
(1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol has a molecular weight of 363.91 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-14-(2-chloropropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is sourced from PubChem (CID 72699903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).